methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate

C16H16N6O4S — CID 167288017

IUPACmethyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(N)nc3nc[nH]c23)ccc1OC
InChIInChI=1S/C16H16N6O4S/c1-25-10-4-3-8(5-9(10)15(24)26-2)20-11(23)6-27-14-12-13(19-7-18-12)21-16(17)22-14/h3-5,7H,6H2,1-2H3,(H,20,23)(H3,17,18,19,21,22)
InChIKeyXGKDOOOEQJHKSD-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.46
Rot. Bonds6

About methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate

methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate (PubChem CID 167288017) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
PubChem CID167288017
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Namemethyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(N)nc3nc[nH]c23)ccc1OC
InChIInChI=1S/C16H16N6O4S/c1-25-10-4-3-8(5-9(10)15(24)26-2)20-11(23)6-27-14-12-13(19-7-18-12)21-16(17)22-14/h3-5,7H,6H2,1-2H3,(H,20,23)(H3,17,18,19,21,22)
InChIKeyXGKDOOOEQJHKSD-UHFFFAOYSA-N
XLogP1.46
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate with MolForge

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Related Compounds

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 167287889
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
CID 166565114
3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
CID 166565164
N-(4-amino-2-hydroxyphenyl)-2-[(2-amino-7H-purin-6-yl)sulfanyl]acetamide
CID 167288082
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide
CID 167287999
6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
CID 166565155
6-[2-(3,4-dimethoxyanilino)pentylsulfanyl]-7H-purin-2-amine
CID 166565269
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine
CID 166565162
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide
CID 166565225

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate (CID 167288017) is methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate is COC(=O)c1cc(NC(=O)CSc2nc(N)nc3nc[nH]c23)ccc1OC.
What is the InChIKey of methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate?
The InChIKey is XGKDOOOEQJHKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-25-10-4-3-8(5-9(10)15(24)26-2)20-11(23)6-27-14-12-13(19-7-18-12)21-16(17)22-14/h3-5,7H,6H2,1-2H3,(H,20,23)(H3,17,18,19,21,22).
What are the key properties of methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate?
methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate has a molecular weight of 388.41 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 167288017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).